[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate

C50H64F2O10 — CID 159457880

IUPAC[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCOC(=O)C=C)cc3)cc2F)cc1
InChIInChI=1S/C50H64F2O10/c1-3-47(53)59-35-23-19-15-11-7-5-9-13-17-21-33-57-41-29-25-39(26-30-41)49(55)61-45-37-44(52)46(38-43(45)51)62-50(56)40-27-31-42(32-28-40)58-34-22-18-14-10-6-8-12-16-20-24-36-60-48(54)4-2/h3-4,25-32,37-38H,1-2,5-24,33-36H2
InChIKeyFCLMBZXXIAOWGZ-UHFFFAOYSA-N
MW863.05 g/mol
LogP12.42
Rot. Bonds34

About [2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate

[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate (PubChem CID 159457880) has the molecular formula C50H64F2O10 and a molecular weight of 863.05 g/mol. Its IUPAC name is [2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate.

Molecular Properties

Compound Name[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
PubChem CID159457880
Molecular FormulaC50H64F2O10
Molecular Weight863.05 g/mol
Exact Mass862.45
IUPAC Name[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCOC(=O)C=C)cc3)cc2F)cc1
InChIInChI=1S/C50H64F2O10/c1-3-47(53)59-35-23-19-15-11-7-5-9-13-17-21-33-57-41-29-25-39(26-30-41)49(55)61-45-37-44(52)46(38-43(45)51)62-50(56)40-27-31-42(32-28-40)58-34-22-18-14-10-6-8-12-16-20-24-36-60-48(54)4-2/h3-4,25-32,37-38H,1-2,5-24,33-36H2
InChIKeyFCLMBZXXIAOWGZ-UHFFFAOYSA-N
XLogP12.42
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.05
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
[2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 161125373
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate
CID 158106157
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
(2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 160994368
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822
[3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 159737223
[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330088

Frequently Asked Questions

What is the IUPAC name of [2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate?
The IUPAC name of [2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate (CID 159457880) is [2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate.
What is the SMILES notation for [2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate?
The canonical SMILES for [2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate is C=CC(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCOC(=O)C=C)cc3)cc2F)cc1.
What is the InChIKey of [2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate?
The InChIKey is FCLMBZXXIAOWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64F2O10/c1-3-47(53)59-35-23-19-15-11-7-5-9-13-17-21-33-57-41-29-25-39(26-30-41)49(55)61-45-37-44(52)46(38-43(45)51)62-50(56)40-27-31-42(32-28-40)58-34-22-18-14-10-6-8-12-16-20-24-36-60-48(54)4-2/h3-4,25-32,37-38H,1-2,5-24,33-36H2.
What are the key properties of [2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate?
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate has a molecular weight of 863.05 g/mol, XLogP of 12.42, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate is sourced from PubChem (CID 159457880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).